CID 13964101

(2s,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C27H28O18
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C27H28O18/c28-6-11-13(32)15(34)18(37)26(41-11)43-21-10(31)5-9(30)12-14(33)23(20(42-22(12)21)7-1-3-8(29)4-2-7)44-27-19(38)16(35)17(36)24(45-27)25(39)40/h1-5,11,13,15-19,24,26-32,34-38H,6H2,(H,39,40)/t11-,13-,15+,16+,17+,18-,19-,24+,26+,27-/m1/s1
InChIKey
RFUZUTYSTCEPEW-JQHPUGQPSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.12756 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.13484 238.5
[M+Na]+ 663.11678 241.5
[M-H]- 639.12028 235.0
[M+NH4]+ 658.16138 239.9
[M+K]+ 679.09072 238.1
[M+H-H2O]+ 623.12482 231.8
[M+HCOO]- 685.12576 241.7
[M+CH3COO]- 699.14141 245.7
[M+Na-2H]- 661.10223 262.2
[M]+ 640.12701 247.9
[M]- 640.12811 247.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.